Molecular Research Institute M enriching human life by exploring the molecular realm

Publications in Astrochemistry, Astrobiology, and Prebiotic Chemistry 1971-2004

1971

“Energy-Conformation Studies of HCN, HNC and CN-: A Comparison of Results for EH- SCC and SCF Molecular Orbital Calculations.” G. H. Loew, Theor. Chim. Acta 20:203-315 (1971).

“Quantum Chemical Study of HCN Dimer and Its Role in Chemical Evolution.” G. H. Loew and S. Chang, Tetrahedron 27:2989-3001 (1971).

“Conformation of Hydrogen Cyanide Dimer and Its Role in Chemical Evolution.” G. H. Loew, J. Theor. Biol. 22:121-130 (1971).

“A Quantum Chemical Study of HCN, HNC, and CN-. Application to Aspects of Organic Chemistry and Prebiotic Organic Synthesis.” G. H. Loew and S. Chang, Tetrahedron 27:3069-3083 (1971).

1972

“A Molecular Orbital and Chemical Study of Aminoacetonitrile: A Possible Prebiotic Peptide Precursor.” G. H. Loew, M. S Chada, and S. Chang, J. Theor. Biol. 35:359-373 (1972).

“Energy-Conformation Studies of Hydrogen Cyanide Tetramer: A Prebiotic Precursor.” Theor. Chim. Acta 27:273-280 (1972).

1975

“Quantum Chemical Study of the Thermodynamics, Kinetics of Formation and Bonding of

H2CN: Relevance to Prebiotic Chemistry.” G. H. Loew and S. Chang, Origins of Life 6:117- 125 (1975).

“Quantum Chemical Study of Relative Reactivities of a Series of Amines and Nitriles: Relevance to Prebiotic Chemistry.” G. H. Loew, S. Chang, and D. Berkowitz, J. Mol. Evol. 5:131-152 (1975).

( 1 ) 1977

“Structures and Spectra of the Isomers HNCO, HOCN, HONC, and HNCO from ab Initio Quantum Chemical Calculations.” A. D. McLean, G. H. Loew, and D. S. Berkowtiz, J. Mol. Spectrosc. 64:184-198 (1977).

1978

“Candidate Interstellar Molecules Formed from Ion-Molecule Reactions of NO.” G. H. Loew, D. S. Berkowitz, and S. Chang, Astrophys. J. 219:458-466 (1978).

“HNO+ and NOH+ Potential Energy Surfaces for the Lowest Two Electronic States, including the Barrier to Isomerization.” A. D. McLean, G. H. Loew, and D. S. Berkowitz, Mol. Phys. 36:1359-1372 (1978).

“The Barrier to Linearity in the HNCO Molecule.” A. D. McLean, G. H. Loew, and D. S. Berkowitz, J. Mol. Spectrosc. 72:430-437 (1978).

1982

+ “The Rotational Spectra of HOCO , HOCN, HN3, and HNCO from Quantum Mechanical Calculations.” D. J. DeFrees, G. H. Loew, and A. D. McLean, Astrophys. J. 254:405-411 (1982).

“The Rotational Spectra of HCNH+ and COH+ from Quantum Mechanical Calculations.” D. J. DeFrees, G. H. Loew, and A. D. McLean, Astrophys. J. 257, 376-382 (1982).

“Rotational and Vibrational Spectra of Ethynol from Quantum-Mechanical Calculations.” D. J. DeFrees and A. D. McLean, J. Phys. Chem. 86:2835-2837 (1982).

“Quantum Chemical Studies of a Model for Peptide Bond Formation: Formation of Formamide and Water from Ammonia and Formic Acid.” T. Oie, G. H. Loew, S. K. Burt, J. S. Binkley, and R. D. MacElroy, J. Am. Chem. Soc. 104:6169-6174 (1982).

“Ab Initio Study of Catalyzed and Uncatalyzed Amide Bond Formation as a Model for Peptide Bond Formation: Ammonia-Formic Acid and Ammonia-Glycine Reactions.” T. Oie, G. H. Loew, S. K. Burt, J. S. Binkley, and R. D. MacElroy, Int. J. Quantum Chem. Symp. 9:223- 245 (1982).

1983

“Interaction of Metal Ions and Amino Acids: Possible Mechanisms for the Adsorption of Amino Acids on Homoionic Smectite Clays.” A. Gupta, G. H. Loew, and J. Lawless, Inorg. Chem. 22:111-120 (1983).

( 2 ) “Quantum Chemical Studies of a Model for Peptide Bond Formation. 2. Role of Amide Catalyst in Formation of Formamide and Water from Ammonia and Formic Acid.” T. Oie, G. H. Loew, S. K. Burt,and R. D. MacElroy, J. Am. Chem. Soc. 105:2221-2227 (1983).

“Ab Initio Study of Catalyzed and Uncatalyzed Amide Bond Formation as a Model for Peptide Bond Formation: Ammonia-Glycine Reactions.” T. Oie, G. H. Loew, S. K. Burt, and R. D. MacElroy, J. Comp. Chem. 4:449-460 (1983).

1984

“Quantum Chemical Studies of a Model for Peptide Bond Formation. 3. Role of Magnesium Cation in Formation of Amide and Water from Ammonia and Glycine.” T. Oie, G. H. Loew, S. K. Burt,and R. D. MacElroy, J. Am. Chem. Soc. 106:8007-8013 (1984).

“Theoretical Investigation of the Role of Clay Edges in Prebiotic Peptide Bond Formation. I. - Structures of Acetic Acid, Glycine, H2SO4, H3PO4, Si(OH)4, and Al(OH)4 .” B. T. Luke, A. G. Gupta, G. H. Loew, J. G. Lawless, and D. H. White, Int. J. Quantum Chem. Symp. 11:117-135 (1984).

“Calculations Concerning the HCO+/HOC+ Abundance Ratio in Dense Interstellar Clouds.” D. J. DeFrees, A. D. McLean, and E. Herbst, Astrophys. J. 279:322-334 (1984).

“The Quantum Mechanical Calculation of Rotational Spectra. A Comparison of Methods for + + + + C2H2, HCN, HNC, HCO , N2H , CO, and N2. Predictions for HCNH , COH , HBO, HBNH, and HBF+.” D. J. DeFrees, J. S. Binkley, and A. D. McLean, J. Chem. Phys. 80:3720- 3725 (1984).

“Theoretical Study of the Vertical Electron Affinity and Ionization Potentials for C3.” K. K. Sunil, A. Orendt, K. D. Jordan, and D. J. DeFrees, Chem. Phys. 89:245-256 (1984).

“Basis Set Limit Geometries for Ammonia at the SCF and MP2 Levels of Theory.” D. J. DeFrees and A. D. McLean, J. Chem. Phys. 81:3353-3355 (1984).

1985

“Molecular Orbital Predictions of the Vibrational Spectra of Some Molecular Ions.” D. J. DeFrees and A. D. McLean, J. Chem. Phys. 82:333-341 (1985).

“Theoretical Investigation of the Interstellar CH3NC/CH3CN Ratio.” D. J. DeFrees, A. D. McLean, and E. Herbst, Astrophys. J. 293:236-242 (1985).

+ “Does Carbon-Protonated Hydrogen Cyanide, H2CN , Exist?’ D. J. DeFrees and A. D. McLean, J. Am. Chem. Soc. 107:4350-4351 (1985).

( 3 ) 1986

“A Reanalysis of the HCO+/HOC+ Abundance Ratio in Dense Interstellar Clouds.” M. F. Jarrold, M. T. Bowers, A. D. McLean, and E. Herbst, Astrophys. J. 303:392-400 (1986).

“Ab initio Determination of the Proton Affinities of Small Neutral and Anionic Molecules.” D. J. DeFrees and A. D. McLean, J. Comp. Chem. 7:321-333 (1986).

“Ab initio Molecular Orbital Studies of Low-Energy, Metastable Isomers of the Ubiquitous Cyclopropenylidene.” D. J. DeFrees and A. D. McLean, Astrophys. J. 308:L31-L35 (1986).

+ “Is N-Protonated Hydrogen Cyanide, H2NC , an Observable Interstellar Species?” D. J. DeFrees, J. S. Binkley, M. J. Frisch, and A. D. McLean, J. Chem. Phys. 85:5194-5199 (1986).

“A priori Predictions of the Rotational Constants for Protonated Formaldehyde and Protonated Methanol.” D. J. DeFrees and A. D. McLean, Chem. Phys. Lett. 131:403-408 (1986).

“Theoretical Studies of Interstellar Isomers.” D. J. DeFrees and A. D. McLean, Origins of Life 16:224 (1986).

1987

“A High Precision Ab Initio Determination of the Equilibrium Geometry and Force Field of HOC+.” D. J. DeFrees, P. R. Bunker, J. S. Binkley, and A. D. McLean, J. Mol. Spectrosc. 121:440-449 (1987).

“Theoretical Studies of Interstellar Isomers.” D. J. DeFrees, in Astrochemistry (Proceedings of IAU Symposium No. 120), ed. by M. S. Vardya and S. P. Tarafdar (D. Reidel, Dordrecht, 1987), p. 203-204.

“Ion-Molecule Calculations of the Abundance Ratio of CCD to CCH in Dense Interstellar Clouds.” E. Herbst, N. G. Adams, D. Smith, and D. J. DeFrees, Astrophys. J. 312:351-357 (1987).

“Collisional Excitation of Interstellar Cyclopropenylidene.” S. Green, D. J. DeFrees, and A. D. McLean, Astrophys. J. Suppl. Ser. 65:175-191 (1987).

“A Detailed Investigation of Proposed Gas-Phase Syntheses of Ammonia in Dense Interstellar Clouds.” E. Herbst, D. J. DeFrees, and A. D. McLean, Astrophys. J. 321:898-906 (1987).

( 4 ) 1988

“Theoretical Investigation of the Role of Clay Edges in Prebiotic Peptide Bond Formation. II. Structures and Thermodynamics of Activated Complex Species.” J. R. Collins, G. H. Loew, B. T. Luke, and D. H. White, Origins Life Evol. Biosphere 18:107-119 (1988).

+ “Structural isomers of C2N : A Selection Ion Flow Tube Study.” J. S. Knight, S. A. H. Petrie, C. G. Freeman, M. J. McEwan, A. D. McLean, and D. J. DeFrees, J. Am. Chem. Soc. 110:5286-5290 (1988).

“The Sensitivity of Gas-Phase Models of Dense Interstellar Clouds to Changes in Dissociative Recombination Branching Ratios.” T. J. Millar, D. J. DeFrees, A. D. McLean, and E. Herbst, Astron. Astrophys. 194:250-256 (1988).

“Intermolecular Potential for Thermal H2O – He Collisions.” A. Palma, S. Green, D. J. DeFrees, and A. D. McLean, J. Chem. Phys. 89:1401-1407 (1988).

“Collisional Excitation of Interstellar Water.” A. Palma, S. Green, D. J. DeFrees, and A. D. McLean, Astrophys. J. Suppl. Ser. 68:287-318 (1988); 70, 681 (1989); addendum, 70:681-685 (1989).

1989

“Can Interstellar H2S be Formed via Gas-Phase Reactions? Calculations Concerning the + Rates of the Ternary and Radiative Association Reactions between HS and H2.” E. Herbst, D. J. DeFrees, and W. Koch, MNRAS. 237:1057-1065 (1989).

“A priori Predictions of the Rotational Constants for HC13N, HC15N, and C5O.” D. J. DeFrees and A. D. McLean, Chem. Phys. Lett. 158:540-544 (1989).

“Ab initio Determination of Mode Coupling in HSSH: The Torsional Splitting in the First Excited S-S Stretching State.” E. Herbst, G. Winnewisser, K. M. T. Yamada, D. J. DeFrees, and A. D. McLean, J. Chem. Phys. 91:5905-5909 (1989).

Exobiology in Earth Orbit, ed. by D. DeFrees, D. Brownlee, J. Tartar, D. Usher, W. Irvine, and H. Klein (NASA, Moffett Field, 1989).

1990

Carbon in the Galaxy: Studies from Earth and Space, ed. by J. C. Tartar, S. Chang, and D. J. DeFrees (NASA, Moffett Field, 1990).

( 5 ) 1991

“Calculations of H2O Microwave Line Broadening in Collisions with He Atoms: Sensitivity to Potential Energy Surfaces.” S. Green, D. J. DeFrees, and A. D. McLean, J. Chem. Phys. 94:1346-1359 (1991).

+ “Ab initio Study of C + H3 Reaction.” D. Talbi and D. J. DeFrees, Chem. Phys. Lett. 179:165-168 (1991).

+ + “Calculations Concerning the Reaction C + H3 ® CH + H2.” D. Talbi, D. J. DeFrees, D. A. Egolf, and E. Herbst, Astrophys. J. 374:390-393 (1991).

+ “Calculations on the Rate of the Ion-Molecule Reaction Between NH3 and H2.” E. Herbst, D. J. DeFrees, D. Talbi, F. Pauzat, W. Koch, and A. D. McLean, J. Chem. Phys. 94:7842-7849 (1991).

“Is Interstellar Detection of Higher Members of the Linear Radicals CnCH and CnN Feasible?” F. Pauzat, Y. Ellinger, and A. D. McLean, Astrophys. J. 369:L13-L16 (1991).

1992

+ “Ab Initio Study of the NH3 + H2 Reaction.” D. J. DeFrees, D. Talbi, F. Pauzat, W. Koch, and A. D. McLean, in Chemistry and Spectroscopy of Interstellar Molecules, ed. by D. K. Bohme, E. Herbst, N. Kaifu, and S. Saito (University of Tokyo Press, 1992), 203-209.

“Comment on Broadening of Water Microwave Lines by Collisions with Helium Atoms.” S. Maluendes, A. D. McLean, and S. Green, J. Chem. Phys. 96:8150-8158 (1992).

“Theoretical IR Spectra of Ionized Naphthalene.” F. Pauzat, D. Talbi, M. D. Miller, D. J. DeFrees, and Y. Ellinger, J. Phys. Chem. 96:7882-7886 (1992).

“Calculations of Ion-Molecule Deuterium Fractionation Reactions Involving HD.” S. Maluendes, A. D. McLean, and E. Herbst, Astrophys. J. 397:477-481 (1992).

“Ab initio Predictions on the Rotational Spectra of Carbon-Chain Carbene Molecules.” S. A. Maluendes and A. D. McLean, Chem. Phys. Lett. 200:511-517 (1992).

1993

“Theoretical Study of the Electronic Spectra of a Polycyclic Aromatic Hydrocarbon, Naphthalene, and Its Derivatives.” P. Du, F. Salama, and G. H. Loew, Chem. Phys. 173:421- 437 (1993).

“Improved Collisional Excitation Rates for Interstellar Water.” S. Green, S. Maluendes, and A. D. McLean, Astrophys. J. Suppl. Ser. 85:181-185 (1993).

( 6 ) “Theoretical Infrared Spectra of Some Model Polycyclic Aromatic Hydrocarbons: Effect of Ionization.” D. J. DeFrees, M. D. Miller, D. Talbi, F. Pauzat, and Y. Ellinger, Astrophys. J. 408:530-538 (1993),

+ “Calculations on the Competition Between Association and Reaction for C3H + H2.” S. A. Maluendes, A. D. McLean, K. Yamashita, and E. Herbst, J. Chem. Phys. 99:812-2820 (1993).

“Calculations Concerning Interstellar Isomeric Abundance Ratios for C3H and C3H2.” S. A. Maluendes, A. D. McLean, and E. Herbst, Astrophys. J. 417:181-186 (1993).

1994

+ + + “New Calculations on the Ion-Molecule Processes C2H2 + H2 ® C2H3 and C2H2 + H2 + ® C2H4 .” S. A. Maluendes, A. D. McLean, and E. Herbst, Chem. Phys. Lett. 217:571-576 (1994).

“Anisotropic Rigid Rotor Potential Energy Function for H2O-H2.” T. R. Phillips, S. Maluendes, A. D. McLean, and S. Green, J. Chem. Phys. 101:5824-5830 (1994).

1995

“A Correlated ab initio Study of Linear Carbon-Chain Radicals CnH (n=2-7).” D. E. Woon, Chem. Phys. Lett. 244:45-52 (1995).

1996

+ “Ab initio Characterization of MgCCH, MgCCH , MgC2 and Pathways to Their Formation in the Interstellar Medium.” D. E. Woon, Astrophys. J. 456:602-610 (1996).

“Why HOC+ is Detectable in Interstellar Clouds: The Rate of the Reaction Between HOC+

and H2.” E. Herbst and D. E. Woon, Astrophys. J. 463:L113-L115 (1996); erratum, 471:L72 (1996).

2 2 “A Correlated ab initio Study of the X A1 and A E States of MgCH3.” D. E. Woon, J. Chem. Phys. 104:9495-9498 (1996).

“On the Stability of Interstellar Carbon Clusters: The Rate of the Reaction Between C3 and O.” D. E. Woon and E. Herbst, Astrophys. J. 465:795-799 (1996).

“An ab initio Benchmark Study of the H +CO ® HCO Reaction.” D. E. Woon, J. Chem. Phys. 105:9921-9926 (1996).

1997

“The Rate of the Reaction between CN and C2H2 at Interstellar Temperatures.” D. E. Woon and E. Herbst, Astrophys. J. 477:204-208 (1997).

( 7 ) “A Correlated ab initio Study of the A 2P ¬ X 2S+ Transition in MgCCH.” D. E. Woon, Chem. Phys. Lett. 274:299-305 (1997).

“The Rate of the Reaction between C2H and C2H2 at Interstellar Temperatures.” E. Herbst and D. E. Woon, Astrophys. J. 489:109-112 (1997).

1999

“Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices. 1. Aminolysis,

Hydrolysis, and Polymerization in H2CO/NH3/H2O Ices.” D. E. Woon, Icarus 142:440-446 (1999).

2001

“Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices. 2. Reactions in

H2CO/HCN/HNC/H2O Ices.” D. E. Woon, Icarus 149:277-284 (1999).

“Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices. 3. Reactions of

HOCH2NH2 formed in H2CO/ NH3/H2O Ices.” D. E. Woon, J. Phys. Chem. A. 105:9478- 9481 (2001).

2002

“Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices. 4. Reactions in Ices

involving HCOOH, CH2NH, HCN, HNC, NH3, and H2O.” D. E. Woon, Int. J. Quantum Chem. 88:226-235 (2002).

“Modeling Gas-Grain Chemistry with Quantum Chemical Cluster Calculations. 1. Hetero-

geneous Hydrogenation of CO and H2CO on Icy Grain Mantles.” D. E. Woon, Astrophys. J. 569:541-548 (2002).

“Pathways to Glycine and Other Amino Acids in Ultraviolet-Irradiated Astrophysical Ices Determined via Quantum Chemical Modeling.” D. E. Woon, Astrophys. J. 571:L177-L180 (2002).

2004

“Computational Confirmation of the Carrier for the ‘XCN’ Interstellar Ice Band: OCN- Charge Transfer Complexes.” J.-Y. Park and D. E. Woon, Astrophys. J. 601:L63-L66 (2004).

“Photoionization in Ultraviolet Processing of Astrophysical Ice Analogs at Cryogenic Temperatures.” D. E. Woon, Adv. Space Res. 33:44-48 (2004).

“Photoionization of Benzene and Small Polycyclic Aromatic Hydrocarbons in Ultraviolet- Processed Astrophysical Ices: A Computational Study.” D. E. Woon and J.-Y. Park, Astrophys. J. 607:342-345 (2004).

( 8 ) “Theoretical Investigation of OCN- Charge Transfer Complexes in Condensed-Phase Media: Spectroscopic Properties in Amorphous Ice.” J.-Y. Park and D. E. Woon, J. Phys. Chem. A 108:6589-6598 (2004).

( 9 )